1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone

C12H13NOS2 — CID 43801933

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2cccs2)c(C)[nH]1
InChIInChI=1S/C12H13NOS2/c1-8-6-10(9(2)13-8)11(14)7-16-12-4-3-5-15-12/h3-6,13H,7H2,1-2H3
InChIKeyGATWPNKPSUHHFZ-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.67
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone (PubChem CID 43801933) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone
PubChem CID43801933
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2cccs2)c(C)[nH]1
InChIInChI=1S/C12H13NOS2/c1-8-6-10(9(2)13-8)11(14)7-16-12-4-3-5-15-12/h3-6,13H,7H2,1-2H3
InChIKeyGATWPNKPSUHHFZ-UHFFFAOYSA-N
XLogP3.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone (CID 43801933) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2cccs2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone?
The InChIKey is GATWPNKPSUHHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-8-6-10(9(2)13-8)11(14)7-16-12-4-3-5-15-12/h3-6,13H,7H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone has a molecular weight of 251.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-thiophen-2-ylsulfanylethanone is sourced from PubChem (CID 43801933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).